CID 10590079

Chembl130155

Structural Information

Molecular Formula

C₁₀H₁₄F₃N₃O₄

SMILES

CC(C(=O)C(F)(F)F)NC(=O)[C@H](CC(=O)N)NC(=O)C

InChI

InChI=1S/C10H14F3N3O4/c1-4(8(19)10(11,12)13)15-9(20)6(3-7(14)18)16-5(2)17/h4,6H,3H2,1-2H3,(H2,14,18)(H,15,20)(H,16,17)/t4?,6-/m0/s1

InChIKey

RMECTDDZBITWFK-RZKHNPSRSA-N

Compound name

(2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 297.09363 Da
Monoisotopic Mass: -1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.10091	161.9
[M+Na]+	320.08285	165.2
[M-H]-	296.08635	157.4
[M+NH4]+	315.12745	175.2
[M+K]+	336.05679	165.8
[M+H-H2O]+	280.09089	153.3
[M+HCOO]-	342.09183	178.0
[M+CH3COO]-	356.10748	210.3
[M+Na-2H]-	318.06830	158.7
[M]+	297.09308	155.8
[M]-	297.09418	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe